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  1. Article ; Online: Torsion Effects Beyond the δ Bond and the Role of π Metal-Ligand Interactions.

    Inchausti, Almudena / Mollfulleda, Rosa / Swart, Marcel / Perles, Josefina / Herrero, Santiago / Baonza, Valentín G / Taravillo, Mercedes / Lobato, Álvaro

    Advanced science (Weinheim, Baden-Wurttemberg, Germany)

    2024  , Page(s) e2401293

    Abstract: Previous studies on bimetallic paddlewheel compounds have established a direct correlation between metal-metal distance and ligand torsion angles, leading to the rule that higher torsion results in longer metal-metal bond distances. Here, the new ... ...

    Abstract Previous studies on bimetallic paddlewheel compounds have established a direct correlation between metal-metal distance and ligand torsion angles, leading to the rule that higher torsion results in longer metal-metal bond distances. Here, the new discovery based on diarylformamidinate Ru₂⁵⁺ paddlewheel compounds [Ru
    Language English
    Publishing date 2024-04-03
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2808093-2
    ISSN 2198-3844 ; 2198-3844
    ISSN (online) 2198-3844
    ISSN 2198-3844
    DOI 10.1002/advs.202401293
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: C–S Couplings Catalyzed by Ni(II) Complexes of the Type [(NHC)Ni(Cp)(Br)]

    Jaimes–Romano, Eduardo / Valdés, Hugo / Hernández–Ortega, Simon / Mollfulleda, Rosa / Swart, Marcel / Morales–Morales, David

    Journal of Catalysis. 2023 July 06,

    2023  

    Abstract: The catalytic activities of three Ni(II) complexes with fluorinated and non–fluorinated N–heterocyclic carbene (NHC) ligands were evaluated in the C–S cross–coupling reaction between iodobenzene and thiophenol. The complexes with fluorinated–NHC ligands ... ...

    Abstract The catalytic activities of three Ni(II) complexes with fluorinated and non–fluorinated N–heterocyclic carbene (NHC) ligands were evaluated in the C–S cross–coupling reaction between iodobenzene and thiophenol. The complexes with fluorinated–NHC ligands exhibited lower catalytic activities compared to the non–fluorinated derivative. This can be attributed to the lower electron–donating character of the fluorinated ligands in comparison to the non–fluorinated ligand. Complex 3–Ni was tested towards different substrates, achieving moderate to good conversions. Additionally, the reaction mechanism of the C–S cross–coupling using two substrates, tert–butylthiol and 2,4–dichlorobenzenethiol, was determined. Tert–butylthiol produced a stable intermediate that inhibited the last step of the reaction mechanism (reductive elimination). On the other hand, 2,4–dichlorobenzenethiol formed a less stable intermediate, favoring the reductive elimination. This observation aligns with the lower yield observed when using tert–butylthiol compared to 2,4–dichlorobenzenethiol (20% vs 99%).
    Keywords carbenes ; catalytic activity ; cross-coupling reactions ; heterocyclic nitrogen compounds ; iodobenzenes ; ligands ; reaction mechanisms ; C–S cross–coupling ; Thioetherification reaction ; NHC complexes ; Nickel Catalyst ; Thiolation reaction ; Catalysis
    Language English
    Dates of publication 2023-0706
    Publishing place Elsevier Inc.
    Document type Article ; Online
    Note Pre-press version
    ZDB-ID 1468993-5
    ISSN 1090-2694 ; 0021-9517
    ISSN (online) 1090-2694
    ISSN 0021-9517
    DOI 10.1016/j.jcat.2023.07.001
    Database NAL-Catalogue (AGRICOLA)

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  3. Book ; Online: Determining Molecular Complexity using Assembly Theory and Spectroscopy

    Jirasek, Michael / Sharma, Abhishek / Bame, Jessica R. / Mehr, S. Hessam M. / Bell, Nicola / Marshall, Stuart M. / Mathis, Cole / Macleod, Alasdair / Cooper, Geoffrey J. T. / Swart, Marcel / Mollfulleda, Rosa / Cronin, Leroy

    2023  

    Abstract: Determining the complexity of molecules has important applications from molecular design to understanding the history of the process that led to the formation of the molecule. Currently, it is not possible to experimentally determine, without full ... ...

    Abstract Determining the complexity of molecules has important applications from molecular design to understanding the history of the process that led to the formation of the molecule. Currently, it is not possible to experimentally determine, without full structure elucidation, how complex a molecule is. Assembly Theory has been developed to quantify the complexity of a molecule by finding the shortest path to construct the molecule from building blocks, revealing its molecular assembly index (MA). In this study, we present an approach to rapidly and exhaustively calculate the MA of molecules from the spectroscopic measurements. We demonstrate that molecular complexity (MA) can be experimentally estimated using three independent techniques: nuclear magnetic resonance (NMR), tandem mass spectrometry (MS/MS), and infrared spectroscopy (IR), and these give consistent results with good correlations with the theoretically determined values from assembly theory. By identifying and analysing the number of absorbances in IR spectra, carbon resonances in NMR, or molecular fragments in tandem MS, the molecular assembly of an unknown molecule can be reliably estimated from experimental data. This represents the first experimentally quantifiable approach to defining molecular assembly, a reliable metric for complexity, as an intrinsic property of molecules and can also be performed on complex mixtures. This paves the way to use spectroscopic and spectrometric techniques to unambiguously detect alien life in the solar system, and beyond on exoplanets.

    Comment: 27 pages, 7 figures plus supplementary data
    Keywords Quantitative Biology - Quantitative Methods ; Physics - Biological Physics ; Physics - Chemical Physics
    Subject code 541
    Publishing date 2023-02-24
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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